Information card for entry 8102051

Structure parameters

• Chemical name: 3-(1-naphthylmethyl)-6-phenyl-7H-1,2,4-triazolo[3,4-b][1,3,4]-thiadiazine
• Formula: C21 H16 N4 S
• Calculated formula: C21 H16 N4 S
• SMILES: S1CC(=Nn2c1nnc2Cc1c2ccccc2ccc1)c1ccccc1
• Title of publication: Crystal structure of 3-(1-naphthylmethyl)-6-phenyl-7H-1,2,4-triazolo [3,4-b][1,3,4]-thiadiazine, C~21~H~16~N~4~S
• Authors of publication: Lei, X.-X.; Chen, Z.-F.; Zhang, L.-X.; Zhang, A.-J.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2006
• Journal volume: 221
• Journal issue: 4
• Pages of publication: 475 - 476
• a: 12.886 ± 0.004 Å
• b: 10.226 ± 0.003 Å
• c: 26.694 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3517.5 ± 1.8 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0864
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.2501
• Weighted residual factors for all reflections included in the refinement: 0.2574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.214
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No